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1,3-Diphenyl-4-nonyn-1-one
O=C(c1ccccc1)CC(C#CCCCC)c2ccccc2
InChI=1S/C21H22O/c1-2-3-4-7-16-20(18-12-8-5-9-13-18)17-21(22)19-14-10-6-11-15-19/h5-6,8-15,20H,2-4,17H2,1H3
WYKMBDGUMXFXRU-UHFFFAOYSA-N
CSID:9077627, http://www.chemspider.com/Chemical-Structure.9077627.html (accessed 15:22, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.16 (Adapted Stein & Brown method) Melting Pt (deg C): 151.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-007 (Modified Grain method) Subcooled liquid VP: 8.71E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.09887 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.739E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -4.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0354 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8024 (weeks ) Biowin4 (Primary Survey Model) : 3.6168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2364 Biowin6 (MITI Non-Linear Model): 0.1390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4485 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00116 Pa (8.71E-006 mm Hg) Log Koa (Koawin est ): 10.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00258 Octanol/air (Koa) model: 0.0179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0853 Mackay model : 0.171 Octanol/air (Koa) model: 0.589 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7090 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.808 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.327E+005 Log Koc: 5.123 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.103 (BCF = 1268) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 3.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2781 hours (115.9 days) Half-Life from Model Lake : 3.048E+004 hours (1270 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.236 5.61 1000 Water 7.27 360 1000 Soil 37.3 720 1000 Sediment 55.2 3.24e+003 0 Persistence Time: 984 hr
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